(4R,5R)-3-butan-2-yl-2,5-diethyl-4-hydroxy-5-methylcyclopent-2-en-1-one

C14H24O2 — CID 139590915

IUPAC(4R,5R)-3-butan-2-yl-2,5-diethyl-4-hydroxy-5-methylcyclopent-2-en-1-one
SMILESCCC1=C(C(C)CC)[C@@H](O)[C@@](C)(CC)C1=O
InChIInChI=1S/C14H24O2/c1-6-9(4)11-10(7-2)12(15)14(5,8-3)13(11)16/h9,13,16H,6-8H2,1-5H3/t9?,13-,14+/m1/s1
InChIKeyIIWDJOXUWUASCX-CTWBKRIHSA-N
MW224.34 g/mol
LogP3.10
Rot. Bonds4

About (4R,5R)-3-butan-2-yl-2,5-diethyl-4-hydroxy-5-methylcyclopent-2-en-1-one

(4R,5R)-3-butan-2-yl-2,5-diethyl-4-hydroxy-5-methylcyclopent-2-en-1-one (PubChem CID 139590915) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (4R,5R)-3-butan-2-yl-2,5-diethyl-4-hydroxy-5-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-3-butan-2-yl-2,5-diethyl-4-hydroxy-5-methylcyclopent-2-en-1-one
PubChem CID139590915
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(4R,5R)-3-butan-2-yl-2,5-diethyl-4-hydroxy-5-methylcyclopent-2-en-1-one
SMILESCCC1=C(C(C)CC)[C@@H](O)[C@@](C)(CC)C1=O
InChIInChI=1S/C14H24O2/c1-6-9(4)11-10(7-2)12(15)14(5,8-3)13(11)16/h9,13,16H,6-8H2,1-5H3/t9?,13-,14+/m1/s1
InChIKeyIIWDJOXUWUASCX-CTWBKRIHSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4R,5R)-3-butan-2-yl-2,5-diethyl-4-hydroxy-5-methylcyclopent-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

Cespitularin F
CID 11120662
Cespitularin G
CID 11130380
(4Z,6S,9R)-6-hydroxy-2,2,5,9-tetramethyl-6,7,8,9-tetrahydro-1H-cyclopenta[8]annulen-3-one
CID 73347659
2,4,4-Trimethyl-3-hydroxymethylcyclohex-2-en-1-one
CID 14676448
(3aR,5R,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one
CID 44567223
(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
CID 132520339
(2E,6E,10S,11S)-10-hydroxy-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one
CID 145964955
(2E,6E,10R,11R)-10-hydroxy-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one
CID 145978017
(4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
CID 155558868
1beta-hydroxybrassicicene Q
CID 156010246
(3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one
CID 637129
(2E,6E,10S,11R)-10-hydroxy-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one
CID 11241848

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3-butan-2-yl-2,5-diethyl-4-hydroxy-5-methylcyclopent-2-en-1-one?
The IUPAC name of (4R,5R)-3-butan-2-yl-2,5-diethyl-4-hydroxy-5-methylcyclopent-2-en-1-one (CID 139590915) is (4R,5R)-3-butan-2-yl-2,5-diethyl-4-hydroxy-5-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4R,5R)-3-butan-2-yl-2,5-diethyl-4-hydroxy-5-methylcyclopent-2-en-1-one?
The canonical SMILES for (4R,5R)-3-butan-2-yl-2,5-diethyl-4-hydroxy-5-methylcyclopent-2-en-1-one is CCC1=C(C(C)CC)[C@@H](O)[C@@](C)(CC)C1=O.
What is the InChIKey of (4R,5R)-3-butan-2-yl-2,5-diethyl-4-hydroxy-5-methylcyclopent-2-en-1-one?
The InChIKey is IIWDJOXUWUASCX-CTWBKRIHSA-N. The full InChI is InChI=1S/C14H24O2/c1-6-9(4)11-10(7-2)12(15)14(5,8-3)13(11)16/h9,13,16H,6-8H2,1-5H3/t9?,13-,14+/m1/s1.
What are the key properties of (4R,5R)-3-butan-2-yl-2,5-diethyl-4-hydroxy-5-methylcyclopent-2-en-1-one?
(4R,5R)-3-butan-2-yl-2,5-diethyl-4-hydroxy-5-methylcyclopent-2-en-1-one has a molecular weight of 224.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3-butan-2-yl-2,5-diethyl-4-hydroxy-5-methylcyclopent-2-en-1-one is sourced from PubChem (CID 139590915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).